GENERAL INFO

Title: 000234390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.135732741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2627 -0.3826 0.4619 0.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1339 -97.4455 -107.3331 -15.0956 2.2899 3.3013

JOB |

Energies

Energy Value Units
SCF Done: -770.135720266 Eh
Zero-point correction 0.310900 Eh
Thermal correction to Energy 0.328668 Eh
Thermal correction to Enthalpy 0.329612 Eh
Thermal correction to Gibbs Free Energy 0.262109 Eh
Sum of electronic and zero-point Energies -769.824820 Eh
Sum of electronic and thermal Energies -769.807052 Eh
Sum of electronic and thermal Enthalpies -769.806108 Eh
Sum of electronic and thermal Free Energies -769.873612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2587 -0.3364 0.4991 0.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3202 -96.7178 -107.9505 -14.9409 3.4111 2.5177

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